matterviz 0.3.0 → 0.3.2

package/dist/chempot-diagram/pointer.js

@@ -0,0 +1,40 @@
+// Event/pointer normalization for hover tooltips.
+// Handles DOM events and Threlte/Three.js event wrappers (nativeEvent, srcEvent).
+const is_pointer_like_event = (event_val) => (typeof PointerEvent !== `undefined` && event_val instanceof PointerEvent) ||
+    (typeof MouseEvent !== `undefined` && event_val instanceof MouseEvent);
+export function get_pointer_coords(raw_event) {
+    if (is_pointer_like_event(raw_event)) {
+        return raw_event;
+    }
+    if (!raw_event || typeof raw_event !== `object`)
+        return null;
+    const event_obj = raw_event;
+    if (is_pointer_like_event(event_obj.nativeEvent)) {
+        return event_obj.nativeEvent;
+    }
+    if (is_pointer_like_event(event_obj.srcEvent)) {
+        return event_obj.srcEvent;
+    }
+    const client_x = event_obj.clientX;
+    const client_y = event_obj.clientY;
+    if (typeof client_x === `number` && typeof client_y === `number`) {
+        return { clientX: client_x, clientY: client_y };
+    }
+    return null;
+}
+/** Convert pointer event to container-relative coords for tooltip placement. */
+export function get_hover_pointer(raw_event, container_rect) {
+    const pointer_event = get_pointer_coords(raw_event);
+    if (!pointer_event)
+        return null;
+    const offset_x = container_rect?.left ?? 0;
+    const offset_y = container_rect?.top ?? 0;
+    const x = pointer_event.clientX - offset_x + 4;
+    const y = pointer_event.clientY - offset_y + 4;
+    return { x, y };
+}
+/** Add hover pointer to an info object for tooltip placement. */
+export function with_hover_pointer(info, raw_event, container_rect) {
+    const pointer = get_hover_pointer(raw_event, container_rect);
+    return { ...info, pointer: pointer ?? undefined };
+}

package/dist/chempot-diagram/temperature.d.ts

@@ -0,0 +1,15 @@
+import type { PhaseData } from '../convex-hull/types';
+import type { ChemPotDiagramConfig } from './types';
+interface TempFilterProps {
+    interpolate_temperature?: boolean;
+    max_interpolation_gap?: number;
+}
+export interface TempFilterPayload {
+    has_temp_data: boolean;
+    available_temperatures: number[];
+    temp_filtered_entries: PhaseData[];
+}
+export declare function get_projection_source_entries(entries: PhaseData[], temp_filtered_entries: PhaseData[]): PhaseData[];
+export declare function get_temp_filter_payload(entries: PhaseData[], temperature: number | undefined, config: ChemPotDiagramConfig, props: TempFilterProps): TempFilterPayload;
+export declare function get_valid_temperature(temperature: number | undefined, has_temp_data: boolean, available_temperatures: number[]): number | undefined;
+export {};

package/dist/chempot-diagram/temperature.js

@@ -0,0 +1,37 @@
+import { analyze_temperature_data, filter_entries_at_temperature, } from '../convex-hull/helpers';
+import { CHEMPOT_DEFAULTS } from './types';
+export function get_projection_source_entries(entries, temp_filtered_entries) {
+    return temp_filtered_entries.length > 0 ? temp_filtered_entries : entries;
+}
+function resolve_temp_filter_options(config, props) {
+    return {
+        interpolate: config.interpolate_temperature ?? props.interpolate_temperature ??
+            CHEMPOT_DEFAULTS.interpolate_temperature,
+        max_interpolation_gap: config.max_interpolation_gap ??
+            props.max_interpolation_gap ??
+            CHEMPOT_DEFAULTS.max_interpolation_gap,
+    };
+}
+export function get_temp_filter_payload(entries, temperature, config, props) {
+    const { has_temp_data, available_temperatures } = analyze_temperature_data(entries);
+    if (!has_temp_data || temperature === undefined) {
+        return { has_temp_data, available_temperatures, temp_filtered_entries: entries };
+    }
+    const filter_options = resolve_temp_filter_options(config, props);
+    const temp_filtered_entries = filter_entries_at_temperature(entries, temperature, filter_options);
+    return { has_temp_data, available_temperatures, temp_filtered_entries };
+}
+export function get_valid_temperature(temperature, has_temp_data, available_temperatures) {
+    if (!has_temp_data || available_temperatures.length === 0)
+        return temperature;
+    const min_temperature = available_temperatures[0];
+    const max_temperature = available_temperatures.at(-1) ?? min_temperature;
+    if (temperature === undefined)
+        return min_temperature;
+    if (available_temperatures.includes(temperature))
+        return temperature;
+    if (temperature >= min_temperature && temperature <= max_temperature) {
+        return temperature;
+    }
+    return min_temperature;
+}

package/dist/chempot-diagram/types.d.ts

@@ -0,0 +1,83 @@
+import type { D3InterpolateName } from '../colors';
+import type { PhaseData } from '../convex-hull/types';
+export type ChemPotLimits = Partial<Record<string, [number, number]>>;
+export type ChemPotColorMode = `none` | `energy` | `formation_energy` | `arity` | `entries`;
+export interface ChemPotDiagramConfig {
+    formal_chempots?: boolean;
+    default_min_limit?: number;
+    element_padding?: number;
+    label_stable?: boolean;
+    elements?: string[];
+    limits?: ChemPotLimits;
+    formulas_to_draw?: string[];
+    draw_formula_meshes?: boolean;
+    draw_formula_lines?: boolean;
+    formula_colors?: string[];
+    show_tooltip?: boolean;
+    tooltip_detail_level?: `compact` | `detailed`;
+    color_mode?: ChemPotColorMode;
+    color_scale?: D3InterpolateName;
+    reverse_color_scale?: boolean;
+    interpolate_temperature?: boolean;
+    max_interpolation_gap?: number;
+}
+export interface ChemPotDiagramData {
+    domains: Record<string, number[][]>;
+    elements: string[];
+    el_refs: Record<string, PhaseData>;
+    min_entries: PhaseData[];
+    hyperplanes: number[][];
+    hyperplane_entries: PhaseData[];
+    lims: [number, number][];
+}
+export interface ChemPotHoverPointer {
+    x: number;
+    y: number;
+}
+export interface ChemPotHoverInfoBase {
+    formula: string;
+    view: `2d` | `3d`;
+    pointer?: ChemPotHoverPointer;
+}
+export interface AxisRangeData {
+    element: string;
+    min_val: number;
+    max_val: number;
+}
+export interface ChemPotHoverInfo2D extends ChemPotHoverInfoBase {
+    view: `2d`;
+    n_points: number;
+    axis_ranges: AxisRangeData[];
+}
+export interface ChemPotHoverInfo3D extends ChemPotHoverInfoBase {
+    view: `3d`;
+    n_vertices: number;
+    n_edges: number;
+    n_points: number;
+    ann_loc: number[];
+    axis_ranges: AxisRangeData[];
+    touches_limits: string[];
+    is_elemental: boolean;
+    is_draw_formula: boolean;
+    matching_entry_count: number;
+    min_energy_per_atom: number | null;
+    max_energy_per_atom: number | null;
+    neighbors: string[];
+}
+export type ChemPotHoverInfo = ChemPotHoverInfo2D | ChemPotHoverInfo3D;
+export declare const CHEMPOT_DEFAULTS: {
+    readonly formal_chempots: true;
+    readonly default_min_limit: -50;
+    readonly element_padding: 1;
+    readonly label_stable: true;
+    readonly draw_formula_meshes: true;
+    readonly draw_formula_lines: true;
+    readonly show_tooltip: true;
+    readonly tooltip_detail_level: "detailed";
+    readonly color_mode: ChemPotColorMode;
+    readonly color_scale: D3InterpolateName;
+    readonly reverse_color_scale: true;
+    readonly interpolate_temperature: true;
+    readonly max_interpolation_gap: 500;
+    readonly formula_colors: readonly ["#1b9e77", "#d95f02", "#7570b3", "#e7298a", "#66a61e", "#e6ab02", "#a6761d", "#666666"];
+};

package/dist/chempot-diagram/types.js

@@ -0,0 +1,27 @@
+// Default configuration values
+export const CHEMPOT_DEFAULTS = {
+    formal_chempots: true,
+    default_min_limit: -50,
+    element_padding: 1.0,
+    label_stable: true,
+    draw_formula_meshes: true,
+    draw_formula_lines: true,
+    show_tooltip: true,
+    tooltip_detail_level: `detailed`,
+    color_mode: `formation_energy`,
+    color_scale: `interpolateSpectral`,
+    reverse_color_scale: true,
+    interpolate_temperature: true,
+    max_interpolation_gap: 500,
+    // Dark2 qualitative palette (same as pymatgen/plotly default)
+    formula_colors: [
+        `#1b9e77`,
+        `#d95f02`,
+        `#7570b3`,
+        `#e7298a`,
+        `#66a61e`,
+        `#e6ab02`,
+        `#a6761d`,
+        `#666666`,
+    ],
+};

package/dist/colors/index.d.ts

@@ -1,13 +1,15 @@
 import * as d3_sc from 'd3-scale-chromatic';
+import type { Vec3 } from '../math';
 import type { ELEM_SYMBOLS } from '../labels';
 export type D3InterpolateName = keyof typeof d3_sc & `interpolate${string}`;
 export type D3ColorSchemeName = D3InterpolateName extends `interpolate${infer Name}` ? Name : never;
+export declare const get_d3_interpolator: (name: D3InterpolateName) => (t: number) => string;
 export declare const COLOR_SCALE_TYPES: readonly ["continuous", "categorical"];
 export type ColorScaleType = (typeof COLOR_SCALE_TYPES)[number];
 export declare const DEFAULT_CATEGORY_COLORS: Record<string, string>;
 export declare const AXIS_COLORS: readonly [readonly ["x", "#d75555", "#e66666"], readonly ["y", "#55b855", "#66c966"], readonly ["z", "#5555d7", "#6666e6"]];
 export declare const NEG_AXIS_COLORS: readonly [readonly ["nx", "#b84444", "#cc5555"], readonly ["ny", "#44a044", "#55b155"], readonly ["nz", "#4444b8", "#5555c9"]];
-export type RGBColor = [number, number, number];
+export type RGBColor = Vec3;
 export type ElementColorScheme = Record<(typeof ELEM_SYMBOLS)[number], RGBColor>;
 export declare const vesta_hex: Record<string, string>;
 export declare const jmol_hex: Record<string, string>;

package/dist/colors/index.js

@@ -6,6 +6,10 @@ import jmol_colors from './jmol-colors.json' with { type: 'json' };
 import muted_colors from './muted-colors.json' with { type: 'json' };
 import pastel_colors from './pastel-colors.json' with { type: 'json' };
 import vesta_colors from './vesta-colors.json' with { type: 'json' };
+export const get_d3_interpolator = (name) => {
+    const candidate = d3_sc[name];
+    return typeof candidate === `function` ? candidate : d3_sc.interpolateViridis;
+};
 export const COLOR_SCALE_TYPES = [`continuous`, `categorical`];
 // color values have to be in hex format since that's the only format
 // <input type="color"> supports

package/dist/composition/BarChart.svelte

@@ -60,14 +60,11 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
   <tspan class="element-symbol" style:font-size="{10 * segment.font_scale}px">
     {segment.element}
   </tspan>
-  {#if show_amounts}
-    <tspan class="amount" style:font-size="{8 * segment.font_scale}px" dx="1" dy="5">
-      {segment.amount}
-    </tspan>
-  {/if}
-  {#if show_percentages}
-    <tspan class="percentage" style:font-size="{8 * segment.font_scale}px" dx="1" dy="5">
-      {format_num(segment.fraction, `.1~%`)}
+  {#if show_amounts || show_percentages}
+    <tspan class="amount" style:font-size="{6.5 * segment.font_scale}px" dx="1" dy="5">
+      {show_amounts ? segment.amount : ``}{show_amounts && show_percentages ? `=` : ``}{
+        show_percentages ? format_num(segment.fraction, `.1~%`) : ``
+      }
     </tspan>
   {/if}
 {/snippet}
@@ -76,9 +73,7 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
   viewBox="0 0 {size} {svg_height}"
   {...rest}
   class="bar-chart {rest.class ?? ``}"
-  style={`--bar-height: ${bar_height}px; --label-height: ${label_height}px; --gap: ${gap}px; --border-radius: ${
-    outer_corners_only ? 4 : 0
-  }px; ${rest.style ?? ``}`}
+  style:max-width="{size}px"
   bind:this={svg_node}
 >
   <!-- Background and border -->
@@ -87,11 +82,8 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
     y={bar_y}
     width={size}
     height={bar_height}
-    rx={outer_corners_only ? 4 : 0}
-    ry={outer_corners_only ? 4 : 0}
-    fill="var(--bar-bg, #fff)"
-    stroke="var(--bar-border, #ccc)"
-    stroke-width="1"
+    fill="var(--bar-bg)"
+    stroke="var(--bar-border, none)"
   />
 
   <!-- External labels above -->
@@ -119,8 +111,8 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
         y={bar_y}
         width={size}
         height={bar_height}
-        rx={outer_corners_only ? 4 : 0}
-        ry={outer_corners_only ? 4 : 0}
+        rx={outer_corners_only ? 2 : 0}
+        ry={outer_corners_only ? 2 : 0}
       />
     </clipPath>
   </defs>
@@ -169,7 +161,7 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
         x={segment.label_x}
         y={segment.label_y}
         text-anchor="middle"
-        dominant-baseline="middle"
+        dominant-baseline={show_amounts || show_percentages ? `middle` : `central`}
         class="bar-label"
         style:fill={segment.text_color}
       >
@@ -201,8 +193,7 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
 <style>
   .bar-chart {
     display: inline-block;
-    width: 100%;
-    max-width: var(--bar-max-width, 100%);
+    --bar-bg: light-dark(#fff, #333);
   }
   .bar-segment {
     transition: all 0.2s ease;
@@ -227,7 +218,7 @@ let clip_path_id = $derived(`bar-clip-${crypto.randomUUID()}`);
   .element-symbol {
     font-weight: 700;
   }
-  .amount, .percentage {
+  .amount {
     font-weight: 500;
   }
 </style>

package/dist/composition/BubbleChart.svelte

@@ -54,6 +54,7 @@ let hovered_element = $state(null);
 
 <svg
   viewBox="0 0 {size} {size}"
+  style:max-width="{size}px"
   {...rest}
   class="bubble-chart {rest.class ?? ``}"
   bind:this={svg_node}
@@ -104,9 +105,10 @@ let hovered_element = $state(null);
             bubble.element
           }</span>
           {#if show_amounts}
-            <sub class="amount" style:font-size="{10 * bubble.font_scale}px">
-              {bubble.amount}
-            </sub>{/if}
+            <sub class="amount" style:font-size="{8 * bubble.font_scale}px">{
+              bubble.amount
+            }</sub>
+          {/if}
         </div>
       </foreignObject>
     {/each}